Molecule card · MolClass #25631
4247427
4247427: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4247427Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25631
- InChIKey
- JXTBELKWIIAVQB-UHFFFAOYSA-N
- Canonical SMILES
- O=C2C3C1C=CC(C1)C3(OC(=C2SC(F)(F)C(F)F)C(F)(F)F)
- Standard InChI
- InChI=1S/C13H9F7O2S/c14-11(15)13(19,20)23-9-7(21)6-4-1-2-5(3-4)8(6)22-10(9)12(16,17)18/h1-2,4-6,8,11H,3H2
- Stored Murcko scaffold
- O1C=C[CH]C2C1C3C=CC2C3
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.265 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.789
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 4247427